125
125

Oct 4, 2013
10/13

by
Roi Baer

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125

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0

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0

Contents: INTRODUCTORY BACKGROUND TOPICS;MY FIRST DENSITY FUNCTIONAL: THOMAS-FERMI THEORY;MANY-ELECTRON WAVE FUNCTIONS; THE HARTREE-FOCK THEORY; ADVANCED TOPICS IN HARTREE-FOCK THEORY;THE HOHENBERG-KOHN DENSITY THEORY; THE KOHN-SHAM METHOD; APPROXIMATE CORRELATION ENERGY FUNCTIONALS; GENERALIZED KOHN-SHAM APPROACHES; MORE ON THE DFT CORRELATION ENERGY; TDDFT. Lecture Notes Collection FreeScience.info ID2117 Obtained from http://www.fh.huji.ac.il/~roib/LectureNotes/DFT/DFT_Course_Roi_Baer.pdf...

Topics: Density Functional Theory, "

132
132

Oct 5, 2013
10/13

by
Kieron Burke and friends

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132

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0

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0

A very good book about DFT. It should be particularly useful for users, who wish to understand the fundamental theory in a little more depth, in order to make intelligent decisions about which calculations to run. It should also be useful for developers, in allowing new students and postdocs to teach themselves basic DFT any time, on their own. Lecture Notes Collection FreeScience.info ID562 Obtained from http://www.chem.uci.edu/~kieron/dftold2/materials/bookABCDFT/gamma/g1.pdf...

Topics: Density Functional Theory, "

40
40

Oct 4, 2013
10/13

by
R. O. Jones

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40

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0

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0

Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals. Lecture Notes Collection FreeScience.info ID2046 Obtained from http://www.fz-juelich.de/nic-series/volume31/jones.pdf http://www.freescience.info/go.php?pagename=books&id=2046

Topics: Density Functional Theory, "

35
35

Oct 4, 2013
10/13

by
R. W. Godby and P. Garc�a-Gonz�lez

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35

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0

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0

In this chapter, after a brief introduction to MBPT and Hedin�s GW approximation, we will summarise some peculiar aspects of the Kohn�Sham XC energy functional, showing that some of them can be illuminated using MBPT. Then, we will discuss how to obtain ground-state total energies from GW. Finally, we will present a way to combine techniques from many-body and density-functional theories within a generalised version of Kohn�Sham (KS) DFT. Lecture Notes Collection FreeScience.info ID2140...

Topics: Density Functional Theory, "

27
27

Oct 5, 2013
10/13

by
Robert van Leeuwen

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27

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0

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0

We give an overview of the fundamental concepts of density functional theory. We give a careful discussion of the several density functionals and their di�erentiability properties. We show that for nondegenerate ground states we can calculate the necessary functional derivatives by means of linear response theory, but that there are some di�erentiability problems for degenerate ground states. These problems can be overcome by extending the domains of the functionals. We further show that...

Topics: Density Functional Theory, "

The interaction of carbon monoxide with the gold monomer in two oxidation states 0 and +1 both in the gas phase and on an NaY zeolite support is studied using density functional theory (DFT).Three structures of the zeolite having different Na ion loading are considered.CO vibrational frequency shows a blue shift on going from the oxidation state 0 to +1.The CO binding energy values of 1.19 and 1.21 eV for the oxidation state 0 are higher than the corresponding values in the oxidation state...

Topics: NaY Zeolite, Gold Monomer, CO Adsorption, Density Functional Theory

5,509
5.5K

Dec 17, 2013
12/13

by
MIT OpenCourseWare

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5,509

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0

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0

View the complete course: http://ocw.mit.edu/3-021JS12Instructor: Jeffrey GrossmanThe second half of the course, taught by Prof Jeff Grossman, covers atomistic quantum modeling of materials, and explores some areas of application based on computational models.License: Creative Commons BY-NC-SAMore information at http://ocw.mit.edu/termsMore courses at http://ocw.mit.edu

Topics: quantum mechanics, quantum chemistry, density functional theory, hamiltonian mechanics, quantum...

2
2.0

Apr 4, 2015
04/15

by
IASET JOURNAL

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2

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0

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0

Experimentally the transformation of N-alkylaniline to aniline is assumed to proceed by SN2 reaction pathway. New concerted reaction pathway was proposed. These concerted reaction pathways were studied computationally and compared using different alkyl substituents (methyl and isopropyl). The computational calculation was carried out with Density Functional Theory using B3LYP (Becke-style 3-Parameter Density Functional Theory, that use Lee-Yang-Parr correlation functional) and 6-311++G (d, p)...

Topics: Aniline, Concerted Reaction Mechanism, Density Functional Theory, Sn2 Transition State,...

3
3.0

Apr 4, 2015
04/15

by
IASET Journals

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3

######
0

######
0

Experimentally the transformation of N-alkylaniline to aniline is assumed to proceed by SN2 reaction pathway. New concerted reaction pathway was proposed. These concerted reaction pathways were studied computationally and compared using different alkyl substituents (methyl and isopropyl). The computational calculation was carried out with Density Functional Theory using B3LYP (Becke-style 3-Parameter Density Functional Theory, that use Lee-Yang-Parr correlation functional) and 6-311++G (d, p)...

Topics: Aniline, Concerted Reaction Mechanism, Density Functional Theory, Sn2 Transition State,...

1
1.0

Apr 2, 2015
04/15

by
Innovative Research Publications

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1

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0

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0

Binding configurations of CO2 on (MgO)9 and (CaO)9 cluster models are investigated by means of density functional theory model calculations. The results show that CO2 adsorbs as monodentate on MgO and CaO terrace site leads to formation of surface carbonates CO3 2- . Marginal differences in the binding stabilities between the CO2 molecule and surface O2- site were found to be significantly similar. The estimated adsorption energies are 1.47 eV and 1.52 eV at the (MgO)9 and (CaO)9 clusters,...

Topics: Density functional theory, Catalysis, (MgO)9 and (CaO)9, CO2 molecule, Surface of carbonate,...

This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopotential method; errors and accuracy of quantitative predictions: thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations; free energy and phase transitions; fluctuations and...

Topics: simulation, computer simulation, atomistic computer simulations, Density-functional theory, DFT,...